1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

C26H36F6N4O6 — CID 155856122

IUPAC1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CC2COC3(CCCN(C(=O)CCc4cccnc4)C3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O2.2C2HF3O2/c1-24-10-12-25(13-11-24)16-20-14-22(28-17-20)7-3-9-26(18-22)21(27)6-5-19-4-2-8-23-15-19;2*3-2(4,5)1(6)7/h2,4,8,15,20H,3,5-7,9-14,16-18H2,1H3;2*(H,6,7)
InChIKeyVKAZUSCNGVPYCN-UHFFFAOYSA-N
MW614.58 g/mol
LogP2.93
Rot. Bonds5

About 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155856122) has the molecular formula C26H36F6N4O6 and a molecular weight of 614.58 g/mol. Its IUPAC name is 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155856122
Molecular FormulaC26H36F6N4O6
Molecular Weight614.58 g/mol
Exact Mass614.25
IUPAC Name1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(CC2COC3(CCCN(C(=O)CCc4cccnc4)C3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H34N4O2.2C2HF3O2/c1-24-10-12-25(13-11-24)16-20-14-22(28-17-20)7-3-9-26(18-22)21(27)6-5-19-4-2-8-23-15-19;2*3-2(4,5)1(6)7/h2,4,8,15,20H,3,5-7,9-14,16-18H2,1H3;2*(H,6,7)
InChIKeyVKAZUSCNGVPYCN-UHFFFAOYSA-N
XLogP2.93
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one
CID 134073965
1-[7-(cyclopentylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 118746887
1-[9-(cyclopropylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-pyridin-3-ylpropan-1-one
CID 45215852
1-[3-(2-methoxyethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]-2-pyridin-4-ylethanone;2,2,2-trifluoroacetic acid
CID 155835721
[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830003
N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
pyridin-2-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155845724
pyridin-2-yl-[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693394
(3-methyl-1,2-oxazol-5-yl)-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852925
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
N-propan-2-yl-3-(pyridin-3-ylamino)-1-oxa-9-azaspiro[4.5]decane-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155856822
(3R,5S)-9-methylsulfonyl-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155860677

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155856122) is 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is CN1CCN(CC2COC3(CCCN(C(=O)CCc4cccnc4)C3)C2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VKAZUSCNGVPYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.2C2HF3O2/c1-24-10-12-25(13-11-24)16-20-14-22(28-17-20)7-3-9-26(18-22)21(27)6-5-19-4-2-8-23-15-19;2*3-2(4,5)1(6)7/h2,4,8,15,20H,3,5-7,9-14,16-18H2,1H3;2*(H,6,7).
What are the key properties of 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid)?
1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 614.58 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylpiperazin-1-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]-3-pyridin-3-ylpropan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155856122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).